4-[[2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
Basic information
- CAS
66112-59-2- Standard SMILES
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(N)=O)C(C)O- InChIKey
JJSYIUAIQSRVQR-YMFGMLKCSA-N- Molecular formula
- C20H34N4O12
- Average molar mass
- 522.5 g/mol
- Monoisotopic mass
- 522.21732253
Overview
See also: Temurtide (annotation moved to).
Names & identifiers
- Preferred name
- 4-[[2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
- IUPAC
- 4-[[2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
- English name
- Temurtide
- Molecular formula
- C20H34N4O12
- Molecular weight
- 522.5
Names & synonyms
3-O-[1-({1-[(4-Carboxy-1-hydroxy-1-iminobutan-2-yl)imino]-1,3-dihydroxybutan-2-yl}imino)-1-hydroxypropan-2-yl]-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranoseDTXSID909846034-[[2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acidNS001225423-O-[1-({1-[(4-Carboxy-1-hydroxy-1-iminobutan-2-yl)imino]-1,3-dihydroxybutan-2-yl}imino)-1-hydroxypropan-2-yl]-2-deoxy-2-[(1-hydroxyethylidene)amino]-D-glucopyranoseTemertideTemurtideAc-muramyl-Thr-D-Glu-NHAc-muramyl-Thr-D-Glu-NH2N-acetylmuramyl-threonyl-isoglutamineTeMurtide, Ac-MuraMyl-Thr-D-Isogln-OHD-α-Glutamine, N-(N-acetylmuramoyl)-L-threonyl-
Show more names
4-[[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
Properties
Computed structural properties
- XLogP
- -4.3
- Topological polar surface area
- 267 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 812
Physicochemical properties
- Boiling point
- 1110.1 · 1110.1±65.0 °C(Predicted)
- Density
- 1.417 · 1.417±0.06 g/cm3(Predicted)
- pka
- 4.44 · 4.44±0.10(Predicted)
- FDA UNII
- 0 TND2RY · VXK0TND2RY
Chemistry & industry
Applications
UsesVaccine adjuvant.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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